CID 213195

Brn 4915721

Structural Information

Molecular Formula
C11H12N2O4
SMILES
CC1=NCC(COC2=C1C=C(C=C2)[N+](=O)[O-])O
InChI
InChI=1S/C11H12N2O4/c1-7-10-4-8(13(15)16)2-3-11(10)17-6-9(14)5-12-7/h2-4,9,14H,5-6H2,1H3
InChIKey
KCIIXGWTJDQYAG-UHFFFAOYSA-N
Compound name
6-methyl-8-nitro-3,4-dihydro-2H-1,5-benzoxazocin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.07971 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.086986 152.7
[M+Na]+ 259.068928 157.8
[M-H]- 235.072434 154.3
[M+NH4]+ 254.113533 159.6
[M+K]+ 275.042868 156.4
[M+H-H2O]+ 219.076970 150.7
[M+HCOO]- 281.077911 161.5
[M+CH3COO]- 295.093561 222.5
[M+Na-2H]- 257.054376 154.8
[M]+ 236.07916142 152.1
[M]- 236.08025858 152.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.